GENERAL INFO

Title: P1a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88111
Program: Gaussian 09 EM64L-G09RevD.01
Author: García-Padilla, Eduardo
Formula: C6H9N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -288.770902523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1026 -0.2038 1.9185 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7882 -39.0629 -38.0673 0.5073 0.0138 0.6600

JOB |

Energies

Energy Value Units
SCF Done: -288.770902523 Eh
Zero-point correction 0.139278 Eh
Thermal correction to Energy 0.145923 Eh
Thermal correction to Enthalpy 0.146867 Eh
Thermal correction to Gibbs Free Energy 0.108871 Eh
Sum of electronic and zero-point Energies -288.631624 Eh
Sum of electronic and thermal Energies -288.624979 Eh
Sum of electronic and thermal Enthalpies -288.624035 Eh
Sum of electronic and thermal Free Energies -288.662031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1026 -0.2038 1.9185 1.9320

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7882 -39.0629 -38.0673 0.5073 0.0138 0.6600

Report data Creative Commons License
This HTML file Creative Commons License